Compound detail

SMILES: Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br

Formula: C17H17BrN2O4S | MW: 425.3040000000001

LogP: 3.4251400000000025 | TPSA: 102.15

HBA/HBD: 6/4 | RotB: 5

InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Carbonyl Clear highlight

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Bromine Sulfide Imine

Ring system

Benzene ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.856576	-
DOCK_BASE_INTER_RANK	-0.932501	-
DOCK_BASE_INTER_RANK	-0.887711	-
DOCK_BASE_INTER_RANK	-1.223180	-
DOCK_BASE_INTER_RANK	-0.849231	-
DOCK_BASE_INTER_RANK	-0.745553	-
DOCK_BASE_INTER_RANK	-0.746741	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.657319	-
DOCK_FINAL_RANK	3.444164	-
DOCK_FINAL_RANK	4.086127	-
DOCK_FINAL_RANK	4.373992	-
DOCK_FINAL_RANK	6.283899	-
DOCK_FINAL_RANK	4.891779	-
DOCK_FINAL_RANK	3.099966	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY66	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL237	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.618420	-
DOCK_MAX_CLASH_OVERLAP	0.617927	-
DOCK_MAX_CLASH_OVERLAP	0.617786	-
DOCK_MAX_CLASH_OVERLAP	0.617855	-
DOCK_MAX_CLASH_OVERLAP	0.618041	-
DOCK_MAX_CLASH_OVERLAP	0.618362	-
DOCK_MAX_CLASH_OVERLAP	0.618042	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	14	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	14	-
DOCK_PRE_RANK	2.159886	-
DOCK_PRE_RANK	2.937388	-
DOCK_PRE_RANK	3.295743	-
DOCK_PRE_RANK	2.782862	-
DOCK_PRE_RANK	4.982297	-
DOCK_PRE_RANK	4.232343	-
DOCK_PRE_RANK	2.495345	-
DOCK_PRIMARY_POSE_ID	2978	-
DOCK_PRIMARY_POSE_ID	8176	-
DOCK_PRIMARY_POSE_ID	10075	-
DOCK_PRIMARY_POSE_ID	14746	-
DOCK_PRIMARY_POSE_ID	22508	-
DOCK_PRIMARY_POSE_ID	38300	-
DOCK_PRIMARY_POSE_ID	49399	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL237;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:THR71;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:GLU467;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER470	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCORE	-21.701100	-
DOCK_SCORE	-26.064600	-
DOCK_SCORE	-21.095700	-
DOCK_SCORE	-30.423900	-
DOCK_SCORE	-19.929000	-
DOCK_SCORE	-18.583100	-
DOCK_SCORE	-21.062200	-
DOCK_SCORE_INTER	-21.414400	-
DOCK_SCORE_INTER	-23.312500	-
DOCK_SCORE_INTER	-22.192800	-
DOCK_SCORE_INTER	-30.579600	-
DOCK_SCORE_INTER	-21.230800	-
DOCK_SCORE_INTER	-18.638800	-
DOCK_SCORE_INTER	-18.668500	-
DOCK_SCORE_INTER_KCAL	-5.114744	-
DOCK_SCORE_INTER_KCAL	-5.568097	-
DOCK_SCORE_INTER_KCAL	-5.300662	-
DOCK_SCORE_INTER_KCAL	-7.303815	-
DOCK_SCORE_INTER_KCAL	-5.070892	-
DOCK_SCORE_INTER_KCAL	-4.451803	-
DOCK_SCORE_INTER_KCAL	-4.458897	-
DOCK_SCORE_INTER_NORM	-0.856576	-
DOCK_SCORE_INTER_NORM	-0.932501	-
DOCK_SCORE_INTER_NORM	-0.887711	-
DOCK_SCORE_INTER_NORM	-1.223180	-
DOCK_SCORE_INTER_NORM	-0.849231	-
DOCK_SCORE_INTER_NORM	-0.745553	-
DOCK_SCORE_INTER_NORM	-0.746741	-
DOCK_SCORE_INTRA	-0.286660	-
DOCK_SCORE_INTRA	-2.752130	-
DOCK_SCORE_INTRA	-0.337565	-
DOCK_SCORE_INTRA	0.155692	-
DOCK_SCORE_INTRA	1.293410	-
DOCK_SCORE_INTRA	0.055749	-
DOCK_SCORE_INTRA	-2.393670	-
DOCK_SCORE_INTRA_KCAL	-0.068468	-
DOCK_SCORE_INTRA_KCAL	-0.657335	-
DOCK_SCORE_INTRA_KCAL	-0.080626	-
DOCK_SCORE_INTRA_KCAL	0.037186	-
DOCK_SCORE_INTRA_KCAL	0.308926	-
DOCK_SCORE_INTRA_KCAL	0.013315	-
DOCK_SCORE_INTRA_KCAL	-0.571719	-
DOCK_SCORE_INTRA_NORM	-0.011466	-
DOCK_SCORE_INTRA_NORM	-0.110085	-
DOCK_SCORE_INTRA_NORM	-0.013503	-
DOCK_SCORE_INTRA_NORM	0.006228	-
DOCK_SCORE_INTRA_NORM	0.051736	-
DOCK_SCORE_INTRA_NORM	0.002230	-
DOCK_SCORE_INTRA_NORM	-0.095747	-
DOCK_SCORE_KCAL	-5.183221	-
DOCK_SCORE_KCAL	-6.225425	-
DOCK_SCORE_KCAL	-5.038624	-
DOCK_SCORE_KCAL	-7.266627	-
DOCK_SCORE_KCAL	-4.759962	-
DOCK_SCORE_KCAL	-4.438499	-
DOCK_SCORE_KCAL	-5.030622	-
DOCK_SCORE_NORM	-0.868042	-
DOCK_SCORE_NORM	-1.042590	-
DOCK_SCORE_NORM	-0.843828	-
DOCK_SCORE_NORM	-1.216960	-
DOCK_SCORE_NORM	-0.797159	-
DOCK_SCORE_NORM	-0.743323	-
DOCK_SCORE_NORM	-0.842488	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	1.434640	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.008401	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.057386	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000336	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_STRAIN_DELTA	20.290559	-
DOCK_STRAIN_DELTA	20.446267	-
DOCK_STRAIN_DELTA	25.173076	-
DOCK_STRAIN_DELTA	38.518825	-
DOCK_STRAIN_DELTA	33.693366	-
DOCK_STRAIN_DELTA	22.990591	-
DOCK_STRAIN_DELTA	22.077015	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T16	-
DOCK_TARGET	T20	-
EXACT_MASS	424.009240124	Da
FORMULA	C17H17BrN2O4S	-
HBA	6	-
HBD	4	-
LOGP	3.4251400000000025	-
MOL_WEIGHT	425.3040000000001	g/mol
QED_SCORE	0.25455482056791323	-
ROTATABLE_BONDS	5	-
TPSA	102.15	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T02	T02	dockmulti_91311c650f2e_T02	8 native pose available	2.6573192511086043	-21.7011	17	0.81	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	14 native pose available	3.0999661757666614	-21.0622	6	0.75	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	8 native pose available	3.444163725282558	-26.0646	10	0.53	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	14 native pose available	4.086127147445819	-21.0957	13	0.62	-	Best pose
T08	T08	dockmulti_91311c650f2e_T08	14 native pose available	4.373991632779248	-30.4239	16	0.84	-	Best pose
T16	T16	dockmulti_91311c650f2e_T16	8 native pose available	4.891778615177825	-18.5831	7	0.58	-	Best pose
T11	T11	dockmulti_91311c650f2e_T11	14 native pose available	6.283898626181907	-19.929	11	0.61	-	Best pose

T02 — T02 8 poses · report dockmulti_91311c650f2e_T02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2978	2.6573192511086043	-0.856576	-21.7011	7	18	17	0.81	0.20	0.20	0.20	-	no	geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 20.3	Open pose
2981	4.560824510692716	-0.897469	-21.3923	6	18	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 19.3	Open pose
2979	4.789090652396023	-0.96059	-17.2806	4	18	15	0.71	0.20	0.20	0.20	-	no	geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 26.1	Open pose
2980	6.047548170371906	-0.964145	-18.9833	5	17	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.4	Open pose
2983	6.417371506295322	-0.957813	-23.6029	7	12	8	0.38	0.20	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 24.7	Open pose
2977	7.154638792105131	-1.00817	-22.5633	5	17	12	0.57	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 15.0	Open pose
2982	7.847284677792977	-0.955776	-21.4716	5	15	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.8	Open pose
2976	8.257687561743408	-1.14537	-25.5199	7	17	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 25.9	Open pose

T20 — T20 14 poses · report dockmulti_91311c650f2e_T20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2434	3.0999661757666614	-0.746741	-21.0622	4	11	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 22.1	Open pose
2431	3.8015273007178823	-0.718972	-17.2474	5	9	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 24.9	Open pose
2429	4.482242150869637	-0.652814	-12.2378	7	9	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 23.8	Open pose
2433	5.166397486740092	-0.810205	-15.6724	6	11	8	1.00	0.50	1.00	1.00	-	no	geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 47.2	Open pose
2432	5.3480809860374325	-0.822522	-16.6029	7	13	8	1.00	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 33.9	Open pose
2430	5.208712315576868	-0.807183	-18.9699	8	10	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.8	Open pose
2427	5.737365973364164	-0.864105	-19.5566	5	10	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.1	Open pose
2428	5.755228570560336	-0.794493	-16.9883	7	13	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 24.4	Open pose
2435	6.806065561528515	-0.770146	-17.4427	7	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 25.3	Open pose
2439	6.955048694320281	-0.644389	-15.4456	8	11	7	0.88	0.50	1.00	1.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.2	Open pose
2426	7.280267442979781	-0.86049	-18.9861	8	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 35.3	Open pose
2438	7.4909972771248166	-0.62887	-13.6866	5	9	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 38.2	Open pose
2436	8.002106829152176	-0.731948	-18.3173	11	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 27.0	Open pose
2437	8.227838950282566	-0.631903	-17.1902	7	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.4	Open pose

T04 — T04 8 poses · report dockmulti_91311c650f2e_T04

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1589	3.444163725282558	-0.932501	-26.0646	6	11	10	0.53	0.33	0.40	0.40	-	no	geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 20.4	Open pose
1587	4.799019037278646	-0.921953	-21.2287	8	12	10	0.53	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.7	Open pose
1586	6.550753539486426	-0.772598	-13.8186	1	11	8	0.42	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.6	Open pose
1585	6.994372079879037	-1.01819	-25.9156	7	12	10	0.53	0.33	0.20	0.40	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.5	Open pose
1584	7.970651426163031	-0.907327	-20.3058	4	10	10	0.53	0.33	0.20	0.40	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 23.3	Open pose
1590	8.115105605428527	-0.853197	-22.0312	5	14	14	0.74	0.50	0.40	0.60	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 25.1	Open pose
1588	8.223846822555092	-1.00306	-24.4225	7	13	13	0.68	0.50	0.40	0.60	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 28.2	Open pose
1583	8.567786968595065	-0.917212	-20.4485	7	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.8	Open pose

T06 — T06 14 poses · report dockmulti_91311c650f2e_T06

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1496	4.086127147445819	-0.887711	-21.0957	0	16	13	0.62	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 25.2	Open pose
1508	4.71023321374168	-0.894407	-20.6557	3	17	14	0.67	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.0	Open pose
1506	6.0919061570821	-0.903299	-20.8941	3	17	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.4	Open pose
1504	6.162004390072832	-0.864	-18.2134	0	17	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.6	Open pose
1502	6.294670848935862	-0.932148	-17.6708	3	18	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.7	Open pose
1500	6.458730026927104	-0.90566	-18.8169	1	16	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 21.4	Open pose
1503	7.187636412409475	-0.733649	-16.7729	7	13	11	0.52	0.40	0.25	0.25	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.4	Open pose
1505	7.21779909400079	-0.685109	-13.4635	6	16	14	0.67	0.80	0.75	0.75	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 26.4	Open pose
1497	7.2201601650112215	-0.894659	-17.1524	6	17	14	0.67	0.00	0.00	0.25	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 19.5	Open pose
1507	7.395879175022918	-0.685661	-14.4387	6	15	13	0.62	0.40	0.25	0.25	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.6	Open pose
1501	8.724766338393588	-0.724677	-18.1375	1	15	11	0.52	0.00	0.00	0.00	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 31.4	Open pose
1498	8.89273535689196	-0.936152	-20.9858	3	17	15	0.71	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 18.8	Open pose
1499	11.673511262134742	-0.623311	-11.234	4	19	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 19.1	Open pose
1509	13.304503627725772	-0.743418	-14.5814	3	15	12	0.57	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 5 protein clashes; high strain Δ 39.6	Open pose

T08 — T08 14 poses · report dockmulti_91311c650f2e_T08

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1893	4.373991632779248	-1.22318	-30.4239	10	17	16	0.84	0.67	0.60	0.60	-	no	geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 38.5	Open pose
1886	5.725661996029722	-1.34039	-31.3716	11	11	9	0.47	0.33	0.60	0.60	-	no	geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 35.9	Open pose
1892	7.398157835594078	-1.16089	-29.6409	8	16	14	0.74	0.17	0.40	0.40	-	no	geometry warning; 10 clashes; 17 protein contact clashes; high strain Δ 33.1	Open pose
1890	6.221683013372851	-1.14752	-28.3494	6	11	8	0.42	0.17	0.40	0.60	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.7	Open pose
1883	6.474929243904957	-1.22978	-28.1127	9	11	9	0.47	0.50	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.0	Open pose
1881	6.62252405181371	-1.3016	-28.4196	9	11	9	0.47	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.3	Open pose
1884	6.830176748852818	-1.35514	-28.2299	10	13	9	0.47	0.33	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 27.2	Open pose
1885	7.825552172000676	-1.06845	-24.2504	8	12	10	0.53	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 25.9	Open pose
1889	8.331941216248136	-1.07615	-27.1877	7	12	9	0.47	0.50	0.80	0.80	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.7	Open pose
1887	9.08765968580681	-1.2348	-27.8506	10	11	8	0.42	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.2	Open pose
1891	9.323531886321316	-1.12669	-31.5928	8	19	14	0.74	0.17	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.0	Open pose
1894	10.995289036221148	-1.32539	-30.7644	14	11	9	0.47	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 56.2	Open pose
1888	11.641022801586375	-1.40944	-35.236	10	17	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 39.3	Open pose
1882	12.413268721855454	-1.41362	-35.0467	13	20	15	0.79	0.50	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 5 protein clashes; high strain Δ 26.2	Open pose

T16 — T16 8 poses · report dockmulti_91311c650f2e_T16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
3659	4.891778615177825	-0.745553	-18.5831	4	15	7	0.58	-	-	-	-	no	geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 23.0	Open pose
3657	5.801896343472325	-0.904535	-22.1722	6	9	5	0.42	-	-	-	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 14.9	Open pose
3660	5.939846011688705	-0.769226	-15.6561	3	15	8	0.67	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.7	Open pose
3663	6.256677129503534	-0.870543	-19.0287	6	12	4	0.33	-	-	-	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 29.7	Open pose
3664	7.681314754974887	-0.773598	-18.3056	4	14	8	0.67	-	-	-	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.0	Open pose
3662	8.52528177890643	-0.709711	-14.8343	5	14	6	0.50	-	-	-	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 22.0	Open pose
3661	9.088010944216862	-0.827502	-16.6309	6	15	7	0.58	-	-	-	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.4	Open pose
3658	11.021184408916382	-0.917446	-22.622	4	14	8	0.67	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 32.7	Open pose

T11 — T11 14 poses · report dockmulti_91311c650f2e_T11

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1992	6.283898626181907	-0.849231	-19.929	7	11	11	0.61	0.60	0.60	0.75	-	no	geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 33.7	Open pose
1987	5.277048437231924	-0.78042	-15.0352	5	15	12	0.67	0.20	0.20	0.25	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 20.5	Open pose
1985	5.318886004369284	-0.90329	-18.7857	4	16	10	0.56	0.40	0.40	0.50	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 18.2	Open pose
1995	5.810514503057444	-0.860502	-22.7308	3	14	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 24.8	Open pose
1984	6.259498863234724	-1.0749	-23.6676	5	15	11	0.61	0.20	0.20	0.25	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.9	Open pose
1986	6.554203393188604	-0.733246	-20.9647	6	10	10	0.56	0.60	0.60	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 14.7	Open pose
1994	6.955843976363754	-0.8006	-21.2502	5	16	12	0.67	0.40	0.40	0.50	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.5	Open pose
1989	7.017376741527963	-0.779731	-20.7062	5	16	9	0.50	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.3	Open pose
1990	7.950123225782205	-0.884038	-18.2181	8	15	14	0.78	0.60	0.60	0.75	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 51.8	Open pose
1993	8.096589851007936	-0.766421	-18.1857	2	16	11	0.61	0.20	0.20	0.25	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.5	Open pose
1991	8.735014978154638	-1.01511	-21.8385	6	17	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 37.2	Open pose
1997	9.09881939284428	-0.932007	-23.1592	7	15	13	0.72	0.60	0.60	0.75	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.4	Open pose
1996	9.111340769475152	-0.850287	-24.2734	9	16	15	0.83	0.60	0.60	0.75	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 25.7	Open pose
1988	9.95137161501542	-0.743086	-16.4345	4	15	15	0.83	0.40	0.40	0.50	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 23.8	Open pose

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Z49724748

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

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Docking across targets

Heterocycles & Functional Groups

Heterocycles

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